CID 239576

28537-70-4

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄

SMILES

C1=CC(=O)N(C1=O)CCCCN2C(=O)C=CC2=O

InChI

InChI=1S/C12H12N2O4/c15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18/h3-6H,1-2,7-8H2

InChIKey

WXXSHAKLDCERGU-UHFFFAOYSA-N

Compound name

1-[4-(2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3454
Patents: 248.07971 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.086986	152.3
[M+Na]+	271.068928	161.8
[M-H]-	247.072434	157.1
[M+NH4]+	266.113533	170.5
[M+K]+	287.042868	159.0
[M+H-H2O]+	231.076970	145.3
[M+HCOO]-	293.077911	174.9
[M+CH3COO]-	307.093561	191.9
[M+Na-2H]-	269.054376	151.9
[M]+	248.07916142	154.9
[M]-	248.08025858	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe